Chemoinformaics analysis of Pectinolide B
Molecular Weight | 268.309 | nRot | 6 |
Heavy Atom Molecular Weight | 248.149 | nRig | 9 |
Exact Molecular Weight | 268.131 | nRing | 1 |
Solubility: LogS | -2.425 | nHRing | 1 |
Solubility: LogP | 1.558 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 40.7259 |
nHD | 1 | BPOL | 25.2721 |
QED | 0.584 |
Synth | 3.97 |
Natural Product Likeliness | 3.061 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.005 |
HIA | 0.578 |
CACO-2 | -4.7 |
MDCK | 0.0000619 |
BBB | 0.976 |
PPB | 0.201946 |
VDSS | 0.851 |
FU | 0.605013 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.558 |
CYP2c9-inh | 0.152 |
CYP2c9-sub | 0.228 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.245 |
CYP3a4-sub | 0.288 |
CL | 6.977 |
T12 | 0.904 |
hERG | 0.033 |
Ames | 0.181 |
ROA | 0.765 |
SkinSen | 0.484 |
Carcinogencity | 0.263 |
EI | 0.127 |
Respiratory | 0.718 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.863999 |